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NCID-ZINC05808488

 MMsINC code: MMs02498522
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCN(C)C)c1cc(cc2c1nc1c(c2)cccc1)C
InChI:   InChI=1/C19H21N3O/c1-13-10-15-12-14-6-4-5-7-17(14)21-18(15)16(11-13)19(23)20-8-9-22(2)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.33804  SlogP: 2.98782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176975  Sterimol/B1: 2.01111  Sterimol/B2: 3.09882  Sterimol/B3: 3.13557
  Sterimol/B4: 10.2532  Sterimol/L: 17.5866 
 
 Surface and Volume Properties
  Accessible surface: 592.778  Positive charged surface: 411.976  Negative charged surface: 169.899  Volume: 313.875
  Hydrophobic surface: 532.696  Hydrophilic surface: 60.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02498523
NCID-ZINC05808488